2336
 OpenBabel05082101102D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.7841   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    1.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   -2.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    1.5763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    0.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659   -1.5195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -3.1698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775   -3.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    1.4569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406    3.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -3.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    3.1227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    3.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2336

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
372

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGAAAAAAADACAGAAwAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzo[a]pyrene

>  <PUBCHEM_IUPAC_CAS_NAME>
benzo[a]pyrene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
benzo[a]pyrene

>  <PUBCHEM_IUPAC_NAME>
benzo[a]pyrene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzo[a]pyrene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzo[a]pyrene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

>  <PUBCHEM_IUPAC_INCHIKEY>
FMMWHPNWAFZXNH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
6

>  <PUBCHEM_EXACT_MASS>
252.0939

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H12

>  <PUBCHEM_MOLECULAR_WEIGHT>
252.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.0939

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  3  8
1  4  8
10  12  8
11  13  8
14  18  8
15  18  8
16  19  8
17  20  8
19  20  8
2  6  8
2  7  8
3  10  8
3  5  8
4  11  8
4  9  8
5  16  8
5  8  8
6  12  8
6  14  8
7  13  8
7  15  8
8  17  8
8  9  8

$$$$
